C9H10N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimétil)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

produk

C9H10N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimétil)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

Inpormasi Dasar:


Rincian produk

Tag produk

Rincian Zat

Nomer pendaptaran CAS

3736-77-4

Sipat fisik konci Nilai kaayaan
Beurat Molekul 226.19 -
Titik Lebur (Percobaan) 234-235 °C -
Titik didih (diprediksi) 456,3±55,0 °C Pencét: 760 Torr
Kapadetan (diprediksi) 2,01±0,1 g/cm3 Suhu: 20 °C; Pencét: 760 Torr
pKa (diprediksi) 12,55±0,40 Suhu Paling Asam: 25 °C

Ngaran séjén sarta Identifiers

SMILES Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomerik SMILES
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C=C3)(O[C@@H]1CO)[H])[H]
InChI
InChI= 1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4, 6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
InChI Key
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Ngaran séjén pikeun Zat ieu
(2R,3 R,3aS,9aR) -2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2′,3′:4,5]oxazolo[3,2] -a] pirimidin-6-hiji (ACI); 6H-Furo[2′, 3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrahidro-3-hidroksi-2-(hidroksimétil)- (6CI , 7CI); 6H-Furo[2′,3′:4,5]oksazolo[3,2-a] pirimidin-6-hiji, 2,3,3a,9a-tetrahidro-3-hidroksi-2-(hidroksimétil)-, [ 2R-(2α,3β,3aβ,9aβ)]- (ZCI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]

pirimidin-6-hiji, 2,3,3a, 9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (8CI); 2,2′ -Anhidro(1- β -D-arabinofuranosyl)urasil; 2,2′ -Anhydro-1- β -D-arabino-furanosyluracil; 2,2′ -Anhidro-N1-(β -D-arabinofuranosyl)urasil; 2,2′ -Anhydrouridine; 2,2′ -O-Cyclouridine; NSC 157148; O2,2′ -Anhydrouridine; O2,2′ -siklouridin; β-D-2′,2-O-Cycloarabinouridine

Pasipatan ékspérimén

Pasipatan sadia
Optik jeung Paburencay
Termal

Optik jeung Scatering

Harta Nilai kaayaan Sumber
Daya Rotatory optik -19 deg Pangleyur: Métanol; λ: 589,3 nm; Suhu: 26 °C (1) CAS

(1) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus

Termal

Harta Nilai kaayaan Sumber
Titik lebur 250-253 °C   (1) CAS
Titik lebur 246 °C Pangleyur: Étanol; Isopropanol (2) CAS
Titik lebur 242-245 °C   (3) CAS
Titik lebur 242-243 °C   (4) CAS
Titik lebur 236-238 °C (decomp)   (5) CAS
Titik lebur 234 °C   (6) CAS
Titik lebur 234-235 °C   (7) CAS
Titik lebur 233-234 °C (decomp) Pangleyur: Métanol (8) CAS
Titik lebur Tempo téks lengkep   (9) CAS

(1) Lin, Kun-I.; Journal of the Chinese Chemical Society (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus

(2) Takatsuki, Ken-ichi; Nukléosida, Nukléotida & Asam Nukléat, (2006), 25(7), 719-734, CAplus

(3) Wnuk, Stanislaw F.; Jurnal Kimia Organik, (2002), 67(6), 1816-1819, CAplus

(4) Szlenkier, Maurycy; Nukléosida, Nukléotida & Asam Nukléat, (2016), 35(8), 410-425, CAplus

(5) Marumoto, Ryuji; Takeda Kenkyusho Nenpo, (1967), 26, 21-3, CAplus

(6) Krizmanic, Irena; Tetrahedron, (2003), 59(23), 4047-4057, CAplus

(7) Brown, DM; Journal of Society Kimia, (1958), 3035-8, CAplus

(8) Li, Heting; Komunikasi sintétik, (2006), 36(14), 1933-1940, CAplus

(9) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus

Spéktra ékspérimén

Spéktra sadia
1 H NMR
13 C NMR
IR
Spéktra sadia
Massa

Pasipatan diprediksi

Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal

Biologis

Harta Nilai kaayaan Sumber
Faktor Biokonsentrasi 1.0 pH 1; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 2; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 3; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 4; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 5; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 6; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 7; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 8; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 9; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1.0 pH 10; Suhu: 25 °C (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kimia

Harta Nilai kaayaan Sumber
Koc 7.66 pH 1; Suhu: 25 °C (1) ACD
Koc 7.66 pH 2; Suhu: 25 °C (1) ACD
Koc 7.66 pH 3; Suhu: 25 °C (1) ACD
Koc 7.66 pH 4; Suhu: 25 °C (1) ACD
Koc 7.66 pH 5; Suhu: 25 °C (1) ACD
Koc 7.66 pH 6; Suhu: 25 °C (1) ACD
Koc 7.66 pH 7; Suhu: 25 °C (1) ACD
Koc 7.66 pH 8; Suhu: 25 °C (1) ACD

 

Harta Nilai kaayaan Sumber
Koc 7.66 pH 9; Suhu: 25 °C (1) ACD
Koc 7.64 pH 10; Suhu: 25 °C (1) ACD
logD -0.91 pH 1; Suhu: 25 °C (1) ACD
logD -0.91 pH 2; Suhu: 25 °C (1) ACD
logD -0.91 pH 3; Suhu: 25 °C (1) ACD
logD -0.91 pH 4; Suhu: 25 °C (1) ACD
logD -0.91 pH 5; Suhu: 25 °C (1) ACD
logD -0.91 pH 6; Suhu: 25 °C (1) ACD
logD -0.91 pH 7; Suhu: 25 °C (1) ACD
logD -0.91 pH 8; Suhu: 25 °C (1) ACD
logD -0.91 pH 9; Suhu: 25 °C (1) ACD
logD -0.91 pH 10; Suhu: 25 °C (1) ACD
logP -0,906±0,555 Suhu: 25 °C (1) ACD
Kalarutan Intrinsik Massa 4,7 g/L Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 1; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 2; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 3; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 4; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 5; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 6; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 7; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 8; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 9; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L pH 10; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,7 g/L Cai Unbuffered pH 6,91; Suhu: 25 °C (1) ACD
Kalarutan Intrinsik Molar 0,021 mol / L Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 1; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 2; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 3; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 4; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 5; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 6; Suhu: 25 °C (1) ACD

 

Harta Nilai kaayaan Sumber
Kalarutan molar 0,021 mol / L pH 7; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 8; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 9; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L pH 10; Suhu: 25 °C (1) ACD
Kalarutan molar 0,021 mol / L Cai Unbuffered pH 6,91; Suhu: 25 °C (1) ACD
Beurat Molekul 226.19    
pKa 12,55±0,40 Suhu Paling Asam: 25 °C (1) ACD
pKa -4,68±0,60 Suhu Dasar: 25 °C (1) ACD
Tekanan uap 3,04 x 10-10 Torr Suhu: 25 °C (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kapadetan

Harta Nilai kaayaan Sumber
Kapadetan 2,01±0,1 g/cm3 Suhu: 20 °C; Pencét: 760 Torr (1) ACD
Volume Molar 112,3 ± 7,0 cm3 / mol Suhu: 20 °C; Pencét: 760 Torr (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Harta Nilai kaayaan Sumber
Bébas Rotatable Beungkeut 3 (1) ACD
H Akséptor 7 (1) ACD
H Donor 2 (1) ACD
H Donor / Akséptor Jumlah 9 (1) ACD
logP -0,906±0,555 Suhu: 25 °C (1) ACD
Beurat Molekul 226.19

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Struktur Patali

Harta Nilai Sumber Kaayaan
Wewengkon Permukaan Polar 91.6 A2 (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Termal

Harta Nilai kaayaan Sumber
Titik didih 456,3±55,0 °C Pencét: 760 Torr (1) ACD

 

Harta Nilai kaayaan Sumber
Éntalpi Uap 82,62±6,0 kJ/mol Pencét: 760 Torr (1) ACD
Titik kaingetan 229,8±31,5 °C   (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Diprediksi Spectra

Spéktra sadia
1 H NMR
13 C NMR

Pernyataan Hazard GHS

Sumber Pernyataan Hazard Kode
H302 Ngabahayakeun lamun ditelan Klasifikasi & Labeling Badan Kimia Éropa (ECHA).

Inventaris - Klasifikasi sareng labél anu dibéjakeun - béwara paling umum, Badan Kimia Éropa (ECHA)

Inventaris Klasifikasi & Labeling - Klasifikasi sareng panyiri dibéjakeun - béwara paling serius


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